CID 6448897

(e)-8-(3-bromo-4-methoxystyryl)caffeine

Structural Information

Molecular Formula
C17H17BrN4O3
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=C(C=C3)OC)Br
InChI
InChI=1S/C17H17BrN4O3/c1-20-13(8-6-10-5-7-12(25-4)11(18)9-10)19-15-14(20)16(23)22(3)17(24)21(15)2/h5-9H,1-4H3/b8-6+
InChIKey
AJXUNUBTDNCKNZ-SOFGYWHQSA-N
Compound name
8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

404.0484 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.05568 181.8
[M+Na]+ 427.03762 199.0
[M-H]- 403.04112 189.1
[M+NH4]+ 422.08222 195.6
[M+K]+ 443.01156 185.5
[M+H-H2O]+ 387.04566 179.4
[M+HCOO]- 449.04660 200.4
[M+CH3COO]- 463.06225 220.0
[M+Na-2H]- 425.02307 184.8
[M]+ 404.04785 207.9
[M]- 404.04895 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe